ID: ALA4554919

Max Phase: Preclinical

Molecular Formula: C126H179N31O46S2

Molecular Weight: 2928.12

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O

Standard InChI:  InChI=1S/C126H179N31O46S2/c1-9-58(6)100(155-119(196)88(55-205)153-104(181)71(33-36-93(167)168)136-102(179)69(21-15-37-133-126(131)132)135-106(183)76(43-63-25-29-66(163)30-26-63)148-123(200)101(60(8)161)156-117(194)86(53-159)152-121(198)99(130)59(7)160)122(199)149-83(50-98(177)178)114(191)142-77(44-64-51-134-68-20-14-13-19-67(64)68)109(186)145-81(48-96(173)174)113(190)146-79(46-94(169)170)111(188)137-70(31-34-90(127)164)103(180)139-73(39-56(2)3)105(182)144-80(47-95(171)172)112(189)140-75(42-62-23-27-65(162)28-24-62)107(184)143-78(45-92(129)166)110(187)154-87(54-204)118(195)141-74(41-61-17-11-10-12-18-61)108(185)150-84(40-57(4)5)124(201)157-38-16-22-89(157)120(197)147-82(49-97(175)176)115(192)151-85(52-158)116(193)138-72(125(202)203)32-35-91(128)165/h10-14,17-20,23-30,51,56-60,69-89,99-101,134,158-163,204-205H,9,15-16,21-22,31-50,52-55,130H2,1-8H3,(H2,127,164)(H2,128,165)(H2,129,166)(H,135,183)(H,136,179)(H,137,188)(H,138,193)(H,139,180)(H,140,189)(H,141,195)(H,142,191)(H,143,184)(H,144,182)(H,145,186)(H,146,190)(H,147,197)(H,148,200)(H,149,199)(H,150,185)(H,151,192)(H,152,198)(H,153,181)(H,154,187)(H,155,196)(H,156,194)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,202,203)(H4,131,132,133)/t58-,59+,60+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,99-,100-,101-/m0/s1

Standard InChI Key:  HFCIVCRSAFIQKA-MMOQIRONSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2928.12

Molecular Weight (Monoisotopic): 2926.2062

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1.  (2017)  Inhibitory polypeptides specific to WNT inhibitors, 

Source

Source(1):

• Patent Bioactivity Data